Sodium in PDB 7aro: Crystal Structure of the Non-Ribose Partial Agonist LUF5833 Bound to the Adenosine A2A Receptor

The structure of Crystal Structure of the Non-Ribose Partial Agonist LUF5833 Bound to the Adenosine A2A Receptor, PDB code: 7aro was solved by G.Verdon, T.Amelia, J.Van Veldhoven, M.Falsini, R.Liu, L.Heitman, G.Vanwesten, E.Segala, R.Cheng, R.Cooke, D.Van Der Es, A.Ijzerman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.09 / 3.12
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	39.541, 181.027, 140.853, 90, 90, 90
R / Rfree (%)	22.3 / 25.5

The binding sites of Sodium atom in the Crystal Structure of the Non-Ribose Partial Agonist LUF5833 Bound to the Adenosine A2A Receptor (pdb code 7aro). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total only one binding site of Sodium was determined in the Crystal Structure of the Non-Ribose Partial Agonist LUF5833 Bound to the Adenosine A2A Receptor, PDB code: 7aro:

Sodium binding site 1 out of 1 in the Crystal Structure of the Non-Ribose Partial Agonist LUF5833 Bound to the Adenosine A2A Receptor


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of the Non-Ribose Partial Agonist LUF5833 Bound to the Adenosine A2A Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1207 b:39.0 occ:1.00 OD1 A:ASP52 2.4 60.9 1.0 OG A:SER91 2.7 51.1 1.0 CG A:ASP52 3.4 60.0 1.0 CB A:SER91 3.5 48.8 1.0 OD2 A:ASP52 3.7 62.7 1.0 OD1 A:ASN280 3.7 60.0 1.0 OG A:SER281 4.2 60.2 1.0 CD1 A:LEU48 4.3 50.2 1.0 CE2 A:PHE242 4.5 45.5 1.0 CD2 A:PHE242 4.6 45.0 1.0 CB A:ASP52 4.7 54.0 1.0 CG A:ASN280 4.8 59.2 1.0 CA A:SER91 4.8 47.6 1.0 O A:LEU48 4.9 50.6 1.0 N A:ASP52 4.9 51.3 1.0 CA A:ASP52 5.0 51.6 1.0 CB A:ALA51 5.0 51.6 1.0

T.Amelia, J.P.D.Van Veldhoven, M.Falsini, R.Liu, L.H.Heitman, G.J.P.Van Westen, E.Segala, G.Verdon, R.K.Y.Cheng, R.M.Cooke, D.Van Der Es, A.P.Ijzerman. Crystal Structure and Subsequent Ligand Design of A Nonriboside Partial Agonist Bound to the Adenosine A 2A Receptor. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33764785
DOI: 10.1021/ACS.JMEDCHEM.0C01856